CID 480438

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) [2,2-dimethyl-5-(methylthiocarbonylamino)pentyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C33H45N3O10S2
SMILES
CC(C)(CCCNC(=O)SC)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C33H45N3O10S2/c1-33(2,13-7-14-34-32(39)47-3)20-36(48(40,41)23-10-11-27-28(17-23)45-21-44-27)18-26(37)25(16-22-8-5-4-6-9-22)35-31(38)46-29-19-43-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,39)(H,35,38)/t24-,25-,26+,29-,30+/m0/s1
InChIKey
IXJOZKPNZRSTFX-UGSBDYSCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-5-(methylsulfanylcarbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.25464 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.26192 256.5
[M+Na]+ 730.24386 267.3
[M-H]- 706.24736 266.9
[M+NH4]+ 725.28846 255.5
[M+K]+ 746.21780 257.6
[M+H-H2O]+ 690.25190 256.0
[M+HCOO]- 752.25284 268.1
[M+CH3COO]- 766.26849 276.6
[M+Na-2H]- 728.22931 279.3
[M]+ 707.25409 291.8
[M]- 707.25519 291.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.